2,3-dimethoxy-5-(morpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 251063
• Molecular Formular: C13H17NO7S
• Molecular Mass: 331.34158
• Monoisotopic Mass: 331.07257289
• SMILES: S(=O)(=O)(c1cc(c(c(c1)OC)OC)C(=O)O)N1CCOCC1
• Canonical SMILES: COc1c(OC)cc(cc1C(=O)O)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C13H17NO7S/c1-19-11-8-9(7-10(13(15)16)12(11)20-2)22(17,18)14-3-5-21-6-4-14/h7-8H,3-6H2,1-2H3,(H,15,16)
• InChIKey: BGWDNGVJQSCMRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-5-(morpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 2,3-dimethoxy-5-(morpholine-4-sulfonyl)benzoic acid
• Synonyms: 2,3-dimethoxy-5-(morpholin-4-ylsulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD02708118
• PubChem SID: 164306973
• PubChem CID: 4106243

CALCULATED PROPERTIES

• Acid pKa: 3.138006
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.1849365
• LogD (pH = 7.4): -3.3053572
• Log P: 0.15036865
• Molar Refractivity: 77.2664 cm^3
• Polarizability: 30.512093 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.527

Product Information

• Purity: 95%